{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.134066 0.496386 0.728391 ] [ 0.134066 0.503614 0.228391 ] [ 0.865934 0.496386 0.771609 ] [ 0.865934 0.503614 0.271609 ] [ 0.634066 0.996386 0.728391 ] [ 0.634066 0.003614 0.228391 ] [ 0.365934 0.996386 0.771609 ] [ 0.365934 0.003614 0.271609 ] [ 0.084165 0.330934 0.952173 ] [ 0.084165 0.669066 0.452173 ] [ 0.183827 0.153034 0.650949 ] [ 0.816173 0.153034 0.849051 ] [ 0.183827 0.846966 0.150949 ] [ 0.816173 0.846966 0.349051 ] [ 0.915835 0.330934 0.547827 ] [ 0 0.803491 0.75 ] [ 0.915835 0.669066 0.047827 ] [ 0 0.196509 0.25 ] [ 0.584165 0.830934 0.952173 ] [ 0.584165 0.169066 0.452173 ] [ 0.683827 0.653034 0.650949 ] [ 0.316173 0.653034 0.849051 ] [ 0.683827 0.346966 0.150949 ] [ 0.316173 0.346966 0.349051 ] [ 0.415835 0.830934 0.547827 ] [ 0.5 0.303491 0.75 ] [ 0.415835 0.169066 0.047827 ] [ 0.5 0.696509 0.25 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.10786238 "source-unit" "angstrom" } "b" { "source-value" 5.03568837 "source-unit" "angstrom" } "c" { "source-value" 7.05864246 "source-unit" "angstrom" } "beta" { "source-value" 110.61987153 "source-unit" "degree" } }